CID 57333042

Pseudoaeruginosin kt554

Structural Information

Molecular Formula
C29H42N6O5
SMILES
CC(C)C[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCCCCN=C(N)N)NC(=O)[C@@H](CC2=CC=C(C=C2)O)O
InChI
InChI=1S/C29H42N6O5/c1-19(2)16-23(35-28(40)25(37)18-21-10-12-22(36)13-11-21)27(39)34-24(17-20-8-4-3-5-9-20)26(38)32-14-6-7-15-33-29(30)31/h3-5,8-13,19,23-25,36-37H,6-7,14-18H2,1-2H3,(H,32,38)(H,34,39)(H,35,40)(H4,30,31,33)/t23-,24+,25-/m1/s1
InChIKey
QSELNASSFIOFMX-DSNGMDLFSA-N
Compound name
(2R)-N-[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

554.32166 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.32894 236.4
[M+Na]+ 577.31088 230.0
[M-H]- 553.31438 238.1
[M+NH4]+ 572.35548 236.4
[M+K]+ 593.28482 230.2
[M+H-H2O]+ 537.31892 225.0
[M+HCOO]- 599.31986 252.8
[M+CH3COO]- 613.33551 268.2
[M+Na-2H]- 575.29633 228.3
[M]+ 554.32111 232.0
[M]- 554.32221 232.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.